BHZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.34Å | |
| C7 | N8 | sing | 1.47Å | 1.44Å | |
| N8 | C9 | sing | 1.47Å | 1.50Å | |
| N8 | C19 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | sing | 1.47Å | 1.50Å | |
| N11 | C21 | sing | 1.47Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.59Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.57Å | |
| C20 | O20 | doub | 1.21Å | 1.25Å | |
| C20 | O21 | sing | 1.34Å | 1.25Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O22 | doub | 1.21Å | 1.26Å | |
| C22 | O23 | sing | 1.34Å | 1.27Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.0° | 119.9° |
| C2 | C1 | C7 | 119.4° | 120.0° |
| C1 | C2 | C3 | 122.2° | 120.0° |
| C1 | C2 | H2 | 118.9° | 120.0° |
| C6 | C1 | C7 | 123.6° | 120.0° |
| C1 | C6 | C5 | 120.6° | 119.9° |
| C1 | C6 | O6 | 123.0° | 120.1° |
| C1 | C7 | N8 | 111.0° | 109.5° |
| C1 | C7 | H7 | 109.0° | 109.4° |
| C1 | C7 | H7A | 108.9° | 109.5° |
| C2 | C3 | C4 | 118.8° | 120.1° |
| C3 | C2 | H2 | 118.9° | 120.0° |
| C2 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | C5 | 118.3° | 120.0° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | 122.8° | 119.9° |
| C5 | C4 | H4 | 120.8° | 119.9° |
| C4 | C5 | H5 | 118.6° | 120.0° |
| C5 | C6 | O6 | 116.3° | 120.0° |
| C6 | C5 | H5 | 118.6° | 120.1° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C7 | N8 | C9 | 105.6° | 111.0° |
| C7 | N8 | C19 | 103.9° | 111.0° |
| N8 | C7 | H7 | 108.9° | 109.5° |
| N8 | C7 | H7A | 109.0° | 109.5° |
| C9 | N8 | C19 | 114.8° | 111.1° |
| N8 | C9 | C10 | 111.4° | 109.5° |
| N8 | C9 | H9 | 108.8° | 109.5° |
| N8 | C9 | H9A | 108.8° | 109.5° |
| N8 | C19 | C20 | 108.5° | 109.5° |
| N8 | C19 | H19 | 109.8° | 109.5° |
| N8 | C19 | H19A | 109.8° | 109.5° |
| C9 | C10 | N11 | 117.6° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C10 | C9 | H9A | 108.8° | 109.4° |
| C9 | C10 | H10 | 106.9° | 109.5° |
| C9 | C10 | H10A | 106.9° | 109.5° |
| C10 | N11 | C12 | 120.5° | 111.0° |
| C10 | N11 | C21 | 103.5° | 111.0° |
| N11 | C10 | H10 | 106.9° | 109.4° |
| N11 | C10 | H10A | 106.9° | 109.5° |
| C12 | N11 | C21 | 108.5° | 111.0° |
| N11 | C12 | C13 | 113.5° | 109.5° |
| N11 | C12 | H12 | 108.1° | 109.5° |
| N11 | C12 | H12A | 108.1° | 109.4° |
| N11 | C21 | C22 | 111.5° | 109.5° |
| N11 | C21 | H21 | 108.8° | 109.5° |
| N11 | C21 | H21A | 108.8° | 109.4° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | C18 | 119.6° | 120.0° |
| C13 | C12 | H12 | 108.1° | 109.5° |
| C13 | C12 | H12A | 108.1° | 109.4° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C13 | C18 | C17 | 120.1° | 120.0° |
| C13 | C18 | H18 | 119.9° | 120.0° |
| C14 | C15 | C16 | 116.8° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C14 | C15 | H15 | 121.6° | 120.0° |
| C15 | C16 | C17 | 123.2° | 120.0° |
| C16 | C15 | H15 | 121.6° | 120.0° |
| C15 | C16 | H16 | 118.4° | 120.0° |
| C16 | C17 | C18 | 118.5° | 120.0° |
| C17 | C16 | H16 | 118.4° | 120.0° |
| C16 | C17 | H17 | 120.7° | 120.0° |
| C18 | C17 | H17 | 120.7° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C19 | C20 | O20 | 116.1° | 120.0° |
| C19 | C20 | O21 | 118.7° | 120.1° |
| C20 | C19 | H19 | 109.8° | 109.5° |
| C20 | C19 | H19A | 109.8° | 109.4° |
| O20 | C20 | O21 | 125.0° | 120.0° |
| C20 | O21 | HO21 | 109.5° | 117.1° |
| C21 | C22 | O22 | 117.9° | 120.0° |
| C21 | C22 | O23 | 115.7° | 120.0° |
| C22 | C21 | H21 | 108.8° | 109.5° |
| C22 | C21 | H21A | 108.8° | 109.4° |
| O22 | C22 | O23 | 126.3° | 120.0° |
| C22 | O23 | HO23 | 109.5° | 117.0° |
| H7 | C7 | H7A | 110.0° | 109.5° |
| H9 | C9 | H9A | 110.1° | 109.4° |
| H10 | C10 | H10A | 111.9° | 109.5° |
| H12 | C12 | H12A | 110.8° | 109.5° |
| H19 | C19 | H19A | 109.1° | 109.5° |
| H21 | C21 | H21A | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.5° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.2° | 0.0° |
| C2 | C1 | C6 | C5 | 4.9° | 0.0° |
| C2 | C1 | C6 | O6 | 175.1° | 180.0° |
| C2 | C1 | C7 | N8 | 133.0° | 95.4° |
| C1 | C2 | C3 | H3 | 176.8° | 180.0° |
| C2 | C1 | C7 | H7 | 107.0° | 24.6° |
| C2 | C1 | C7 | H7A | 13.0° | 144.6° |
| C6 | C1 | C2 | C3 | 3.8° | 0.0° |
| C1 | C6 | C5 | C4 | 5.8° | 0.0° |
| C1 | C6 | C5 | O6 | 179.9° | 180.0° |
| C6 | C1 | C7 | N8 | 45.4° | 84.4° |
| C6 | C1 | C2 | H2 | 176.2° | 180.0° |
| C1 | C6 | C5 | H5 | 174.1° | 179.9° |
| C1 | C6 | O6 | HO6 | 40.2° | 90.0° |
| C6 | C1 | C7 | H7 | 74.6° | 155.7° |
| C6 | C1 | C7 | H7A | 165.4° | 35.7° |
| C7 | C1 | C2 | C3 | 177.7° | 179.7° |
| C7 | C1 | C6 | C5 | 176.6° | 179.7° |
| C7 | C1 | C6 | O6 | 3.3° | 0.2° |
| C1 | C7 | N8 | H7 | 120.0° | 120.0° |
| C1 | C7 | N8 | H7A | 120.0° | 120.1° |
| C1 | C7 | N8 | C9 | 173.4° | 162.8° |
| C1 | C7 | N8 | C19 | 65.4° | 73.2° |
| C7 | C1 | C2 | H2 | 2.3° | 0.2° |
| C1 | C7 | H7 | H7A | 119.4° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.7° | 0.1° |
| C2 | C3 | C4 | H4 | 176.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 5.1° | 0.1° |
| C4 | C3 | C2 | H2 | 176.8° | 180.0° |
| C3 | C4 | C5 | H5 | 174.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 174.2° | 179.9° |
| C5 | C4 | C3 | H3 | 176.3° | 180.0° |
| C6 | C5 | C4 | H4 | 174.9° | 180.0° |
| C5 | C6 | O6 | HO6 | 139.8° | 90.0° |
| O6 | C6 | C5 | H5 | 5.8° | 0.1° |
| C7 | N8 | C9 | C19 | 113.8° | 124.0° |
| C7 | N8 | C9 | C10 | 159.8° | 163.3° |
| C7 | N8 | C19 | C20 | 152.3° | 65.2° |
| N8 | C7 | H7 | H7A | 119.4° | 120.0° |
| C7 | N8 | C9 | H9 | 39.8° | 43.3° |
| C7 | N8 | C9 | H9A | 80.2° | 76.7° |
| C7 | N8 | C19 | H19 | 87.6° | 54.8° |
| C7 | N8 | C19 | H19A | 32.3° | 174.9° |
| N8 | C9 | C10 | H9 | 120.0° | 120.0° |
| N8 | C9 | C10 | H9A | 120.0° | 120.0° |
| N8 | C9 | C10 | N11 | 48.2° | 176.7° |
| C9 | N8 | C19 | C20 | 92.8° | 58.8° |
| C9 | N8 | C7 | H7 | 53.4° | 42.9° |
| C9 | N8 | C7 | H7A | 66.6° | 77.1° |
| N8 | C9 | H9 | H9A | 119.2° | 120.0° |
| N8 | C9 | C10 | H10 | 168.2° | 56.7° |
| N8 | C9 | C10 | H10A | 71.8° | 63.3° |
| C9 | N8 | C19 | H19 | 27.2° | 178.8° |
| C9 | N8 | C19 | H19A | 147.2° | 61.2° |
| C19 | N8 | C9 | C10 | 86.4° | 72.8° |
| N8 | C19 | C20 | H19 | 120.0° | 120.1° |
| N8 | C19 | C20 | H19A | 120.0° | 120.0° |
| N8 | C19 | C20 | O20 | 165.0° | 6.5° |
| N8 | C19 | C20 | O21 | 19.4° | 173.5° |
| C19 | N8 | C7 | H7 | 174.5° | 166.9° |
| C19 | N8 | C7 | H7A | 54.5° | 46.9° |
| C19 | N8 | C9 | H9 | 153.6° | 167.2° |
| C19 | N8 | C9 | H9A | 33.6° | 47.2° |
| N8 | C19 | H19 | H19A | 120.4° | 120.0° |
| C9 | C10 | N11 | H10 | 120.0° | 120.0° |
| C9 | C10 | N11 | H10A | 120.0° | 120.0° |
| C9 | C10 | N11 | C12 | 154.0° | 170.0° |
| C9 | C10 | N11 | C21 | 84.6° | 66.0° |
| C10 | C9 | H9 | H9A | 119.2° | 119.9° |
| C9 | C10 | H10 | H10A | 116.7° | 120.0° |
| C10 | N11 | C12 | C21 | 118.9° | 124.0° |
| C10 | N11 | C12 | C13 | 60.3° | 76.7° |
| C10 | N11 | C21 | C22 | 88.4° | 163.1° |
| N11 | C10 | C9 | H9 | 71.8° | 63.3° |
| N11 | C10 | C9 | H9A | 168.2° | 56.7° |
| N11 | C10 | H10 | H10A | 116.7° | 120.0° |
| C10 | N11 | C12 | H12 | 59.7° | 163.2° |
| C10 | N11 | C12 | H12A | 179.7° | 43.2° |
| C10 | N11 | C21 | H21 | 31.5° | 43.0° |
| C10 | N11 | C21 | H21A | 151.6° | 76.9° |
| N11 | C12 | C13 | H12 | 120.0° | 120.1° |
| N11 | C12 | C13 | H12A | 120.0° | 119.9° |
| N11 | C12 | C13 | C14 | 86.2° | 92.3° |
| N11 | C12 | C13 | C18 | 86.8° | 88.1° |
| C12 | N11 | C21 | C22 | 142.5° | 72.8° |
| C12 | N11 | C10 | H10 | 86.0° | 70.0° |
| C12 | N11 | C10 | H10A | 34.0° | 50.0° |
| N11 | C12 | H12 | H12A | 118.3° | 120.0° |
| C12 | N11 | C21 | H21 | 97.5° | 167.1° |
| C12 | N11 | C21 | H21A | 22.5° | 47.1° |
| C21 | N11 | C12 | C13 | 58.6° | 159.3° |
| N11 | C21 | C22 | H21 | 120.0° | 120.1° |
| N11 | C21 | C22 | H21A | 120.0° | 119.9° |
| N11 | C21 | C22 | O22 | 25.9° | 6.1° |
| N11 | C21 | C22 | O23 | 152.7° | 174.0° |
| C21 | N11 | C10 | H10 | 35.4° | 54.0° |
| C21 | N11 | C10 | H10A | 155.4° | 174.0° |
| C21 | N11 | C12 | H12 | 178.6° | 39.2° |
| C21 | N11 | C12 | H12A | 61.4° | 80.8° |
| N11 | C21 | H21 | H21A | 119.2° | 120.0° |
| C12 | C13 | C14 | C18 | 172.9° | 179.7° |
| C12 | C13 | C14 | C15 | 177.4° | 180.0° |
| C12 | C13 | C18 | C17 | 177.4° | 179.8° |
| C13 | C12 | H12 | H12A | 118.3° | 120.0° |
| C12 | C13 | C14 | H14 | 2.6° | 0.1° |
| C12 | C13 | C18 | H18 | 2.6° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 2.4° | 0.1° |
| C14 | C13 | C18 | C17 | 4.4° | 0.5° |
| C14 | C13 | C12 | H12 | 33.8° | 27.8° |
| C14 | C13 | C12 | H12A | 153.8° | 147.8° |
| C13 | C14 | C15 | H15 | 177.6° | 179.9° |
| C14 | C13 | C18 | H18 | 175.6° | 179.7° |
| C18 | C13 | C14 | C15 | 4.4° | 0.3° |
| C13 | C18 | C17 | C16 | 2.4° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C18 | C13 | C12 | H12 | 153.2° | 151.9° |
| C18 | C13 | C12 | H12A | 33.2° | 31.8° |
| C18 | C13 | C14 | H14 | 175.6° | 179.7° |
| C13 | C18 | C17 | H17 | 177.6° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C16 | C15 | C14 | H14 | 177.6° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.6° | 180.0° |
| C16 | C17 | C18 | H18 | 177.6° | 179.7° |
| C18 | C17 | C16 | H16 | 179.6° | 179.8° |
| C19 | C20 | O20 | O21 | 175.3° | 179.9° |
| C20 | C19 | H19 | H19A | 120.4° | 119.9° |
| C19 | C20 | O21 | HO21 | 175.2° | 180.0° |
| O20 | C20 | C19 | H19 | 45.0° | 113.5° |
| O20 | C20 | C19 | H19A | 75.0° | 126.5° |
| O20 | C20 | O21 | HO21 | 0.0° | 0.1° |
| O21 | C20 | C19 | H19 | 139.4° | 66.4° |
| O21 | C20 | C19 | H19A | 100.6° | 53.5° |
| C21 | C22 | O22 | O23 | 178.5° | 179.9° |
| C22 | C21 | H21 | H21A | 119.1° | 119.9° |
| C21 | C22 | O23 | HO23 | 178.5° | 179.9° |
| O22 | C22 | C21 | H21 | 145.9° | 114.0° |
| O22 | C22 | C21 | H21A | 94.1° | 126.0° |
| O22 | C22 | O23 | HO23 | 0.0° | 0.0° |
| O23 | C22 | C21 | H21 | 32.7° | 65.9° |
| O23 | C22 | C21 | H21A | 87.3° | 54.0° |
| H2 | C2 | C3 | H3 | 3.2° | 0.0° |
| H3 | C3 | C4 | H4 | 3.7° | 0.0° |
| H4 | C4 | C5 | H5 | 5.1° | 0.0° |
| H9 | C9 | C10 | H10 | 48.2° | 176.8° |
| H9 | C9 | C10 | H10A | 168.2° | 56.8° |
| H9A | C9 | C10 | H10 | 71.8° | 63.3° |
| H9A | C9 | C10 | H10A | 48.2° | 176.7° |
| H14 | C14 | C15 | H15 | 2.4° | 0.0° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| H17 | C17 | C18 | H18 | 2.4° | 0.1° |
